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COMGENEX-ZINC04752191

 MMsINC code: MMs01157006
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NCCOC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C20H22FN3O2/c1-14-5-4-9-24-18(13-23-20(14)24)17(12-19(25)22-8-10-26-2)15-6-3-7-16(21)11-15/h3-7,9,11,13,17H,8,10,12H2,1-2H3,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -2.95519  SlogP: 3.1944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106545  Sterimol/B1: 2.82463  Sterimol/B2: 3.46655  Sterimol/B3: 5.59536
  Sterimol/B4: 9.17825  Sterimol/L: 17.6125 
 
 Surface and Volume Properties
  Accessible surface: 637.784  Positive charged surface: 436.668  Negative charged surface: 201.116  Volume: 344
  Hydrophobic surface: 583.692  Hydrophilic surface: 54.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.